bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc

C30H30N6S4Zn — CID 50919422

IUPACbis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
SMILESCC(=NNC(=S)SCc1ccccc1)c1ccccn1.CC(=NNC(=S)SCc1ccccc1)c1ccccn1.[Zn]
InChIInChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,18,19);
InChIKeyLKYSATCSJTXQDG-UHFFFAOYSA-N
MW668.27 g/mol
LogP7.22
Rot. Bonds8

About bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc

bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc (PubChem CID 50919422) has the molecular formula C30H30N6S4Zn and a molecular weight of 668.27 g/mol. Its IUPAC name is bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc.

Molecular Properties

Compound Namebis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
PubChem CID50919422
Molecular FormulaC30H30N6S4Zn
Molecular Weight668.27 g/mol
Exact Mass666.07
IUPAC Namebis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
SMILESCC(=NNC(=S)SCc1ccccc1)c1ccccn1.CC(=NNC(=S)SCc1ccccc1)c1ccccn1.[Zn]
InChIInChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,18,19);
InChIKeyLKYSATCSJTXQDG-UHFFFAOYSA-N
XLogP7.22
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.27
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
CID 20843990
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
(4-methylphenyl)methyl N-[(Z)-1-(5-methyl-2-pyridinyl)ethylideneamino]carbamodithioate
CID 139087935
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc?
The IUPAC name of bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc (CID 50919422) is bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc.
What is the SMILES notation for bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc?
The canonical SMILES for bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc is CC(=NNC(=S)SCc1ccccc1)c1ccccn1.CC(=NNC(=S)SCc1ccccc1)c1ccccn1.[Zn].
What is the InChIKey of bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc?
The InChIKey is LKYSATCSJTXQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,18,19);.
What are the key properties of bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc?
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc has a molecular weight of 668.27 g/mol, XLogP of 7.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc is sourced from PubChem (CID 50919422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).